Navigation

HEAS Data Platform · Materials Science Database

SmDy4Ho7

Alexandria ALEX

Alex-ID: agm064489084 · Space group: P-1 (#2)

Basic Information

Formula
SmDy4Ho7
Alex-ID
agm064489084
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
376.60
ų
Cell a
6.1706
Å
Cell b
7.1397
Å
Cell c
8.7924
Å
α angle
89.99
°
β angle
76.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy4Ho7
Sm
1.00 · 8.3%
Dy
4.00 · 33.3%
Ho
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
0.0012
eV/atom
Corrected total energy
-55.1732
eV
Raw total energy
-55.1732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
16.5245
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C7_714_spg2

Decomposition

Sm(DyHo3)2 Dy2Ho7 SmDy5

Computed at

2025-01-19 08:03:09

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm064489084).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm064489084
data_agm064489084
_cell_length_a     6.17056
_cell_length_b     7.13965
_cell_length_c     8.79239
_cell_angle_alpha  89.99341
_cell_angle_beta   76.46532
_cell_angle_gamma  89.99507
_cell_volume       376.59682
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.27824 0.74950 0.66526 1.00000
  Dy2 Dy 0.72176 0.25050 0.33474 1.00000
  Dy3 Dy 0.22167 0.50013 0.33383 1.00000
  Dy4 Dy 0.77833 0.49987 0.66617 1.00000
  Ho1 Ho 0.50014 0.74996 0.99999 1.00000
  Ho2 Ho 0.49986 0.25004 0.00001 1.00000
  Ho3 Ho 0.72182 0.74963 0.33449 1.00000
  Ho4 Ho 0.27818 0.25037 0.66551 1.00000
  Ho5 Ho 0.22233 0.00007 0.33387 1.00000
  Ho6 Ho 0.00000 0.50000 0.00000 1.00000
  Ho7 Ho 0.77767 0.99993 0.66613 1.00000
Get direct link